Salamat, A; Deifallah, M; Cabrera, RQ; Corà, F; McMillan, PF; (2013) Identification of new pillared-layered carbon nitride materials at high pressure. Scientific Reports , 3 , Article 2122. 10.1038/srep02122.

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Abstract

The compression of the layered carbon nitride C6N9H3·HCl was studied experimentally and with density functional theory (DFT) methods. This material has a polytriazine imide structure with Cl(-) ions contained within C12N12 voids in the layers. The data indicate the onset of layer buckling accompanied by movement of the Cl(-) ions out of the planes beginning above 10-20 GPa followed by an abrupt change in the diffraction pattern and c axis spacing associated with formation of a new interlayer bonded phase. The transition pressure is calculated to be 47 GPa for the ideal structures. The new material has mixed sp(2)-sp(3) hybridization among the C and N atoms and it provides the first example of a pillared-layered carbon nitride material that combines the functional properties of the graphitic-like form with improved mechanical strength. Similar behavior is predicted to occur for Cl-free structures at lower pressures.

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